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| CAS No.: | 138479-53-5 |
|---|---|
| Name: | 2-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C9H7N3O |
| Molecular Weight: | 173.174 |
| Synonyms: | 2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde;2-[1,2,4]Triazol-1-yl-benzaldehyde; |
| Density: | 1.256 g/cm3 |
| Melting Point: | 110-113 °C |
| Boiling Point: | 376.704 °C at 760 mmHg |
| Flash Point: | 181.624 °C |
| Appearance: | Light yellow powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 47.78000 |
| LogP: | 1.07980 |
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Specification
The IUPAC name of 2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde is 2-(1,2,4-triazol-1-yl)benzaldehyde. With the CAS registry number 1207613-69-1, it is also named as Benzaldehyde,2-(1H-1,2,4-triazol-1-yl)-. In addition, its molecular formula is C9H7N3O and its molecular weight is 173.17.
The other characteristics of 2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde can be summarized as: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.478; (4)ACD/LogD (pH 7.4): 0.478; (5)ACD/BCF (pH 5.5): 1.358; (6)ACD/BCF (pH 7.4): 1.358; (7)ACD/KOC (pH 5.5): 43.323; (8)ACD/KOC (pH 7.4): 43.335; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.78 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 49.838 cm3; (15)Molar Volume: 137.891 cm3; (16)Polarizability: 19.757×10-24cm3; (17)Surface Tension: 52.715 dyne/cm; (18)Density: 1.256 g/cm3; (19)Flash Point: 181.624 °C; (20)Melting Point: 110-113 °C; (21)Enthalpy of Vaporization: 62.438 kJ/mol; (22)Boiling Point: 376.704 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
Uses of this product: it can be used to produce 2-[1,2,4]Triazol-1-yl-benzoic acid.
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This reaction needs 5 M aq. KOH and Ethanol by heating for 1 hour. The yield is 61 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(c(c1)C=O)n2cncn2
(2)InChI: InChI=1/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H
(3)InChIKey: IUOWYKORVDKYFG-UHFFFAOYAD